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EC number: 217-565-6 | CAS number: 1888-91-1
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- Ecotoxicological Summary
- Aquatic toxicity
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- Short-term toxicity to fish
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- Additional toxicological data

Skin sensitisation
Administrative data
- Endpoint:
- skin sensitisation: in chemico
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- 2017-03-27 to 2017-04-22
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: GLP guideline study
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
Materials and methods
Test guidelineopen allclose all
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 442C (In Chemico Skin Sensitisation: Direct Peptide Reactivity Assay (DPRA))
- Qualifier:
- according to guideline
- Guideline:
- other: Direct Peptide Reactivity Assay (DPRA) for Skin Sensitization Testing, DB-ALM Protocol n°154, January 12, 2013
- GLP compliance:
- yes (incl. QA statement)
- Remarks:
- Bayerisches Landesamt für Gesundheit und Lebensmittelsicherheit, München, Germany
- Type of study:
- other: (in chemico) reactivity against synthetic peptides with a thiol or amino group
Test material
- Reference substance name:
- N-acetylhexanelactam
- EC Number:
- 217-565-6
- EC Name:
- N-acetylhexanelactam
- Cas Number:
- 1888-91-1
- Molecular formula:
- C8H13NO2
- IUPAC Name:
- 1-acetylazepan-2-one
- Test material form:
- liquid
- Details on test material:
- Batch: not yet known
Constituent 1
- Specific details on test material used for the study:
- Name: N-acetylhexanelactam
Batch No.: ESD0024613
Chemical name: 1-acetylazepan-2-one
CAS No 1888-91-1
Purity 98.1% (GC)
Physical State: liquid
Molecular Weight: 155.2 g/mol
Colour: light yellow clear
Storage Conditions: room temperature
Stability: stable at storage conditions
Expiry Date: 06 May 2018
Safety Precautions: The routine hygienic procedures are sufficient to assure personnel health and safety.
In chemico test system
- Details on the study design:
- The in chemico direct peptide reactivity assay (DPRA) enables detection of the sensitising potential of a test item by quantifying the reactivity of test chemicals towards synthetic peptides containing either lysine or cysteine.
Results and discussion
- Positive control results:
- The 100 mM stock solution of the positive control (cinnamic aldehyde) showed high reactivity towards the synthetic peptides. The mean peptide depletion of the positive control for the cysteine peptide was between 60.8% and 100% (74.90 %). The mean peptide depletion of the positive control for the lysine peptide was between 40.2% and 69.0% (54.93%).
In vitro / in chemico
Resultsopen allclose all
- Key result
- Run / experiment:
- other: cysteine run
- Parameter:
- other: mean peptide depletion [%] cysteine run
- Value:
- 3.82
- Vehicle controls validity:
- valid
- Negative controls validity:
- valid
- Positive controls validity:
- valid
- Key result
- Run / experiment:
- other: lysine run
- Parameter:
- other: mean peptide depletion [%] lysine run
- Value:
- 19.69
- Vehicle controls validity:
- valid
- Negative controls validity:
- valid
- Positive controls validity:
- valid
- Other effects / acceptance of results:
- Acceptance Criteria
The run meets the acceptance criteria if:
- the standard calibration curve has a r² > 0.99,
- the mean percent peptide depletion (PPD) value of the three replicates for the positive control is
between 60.8% and 100% for the cysteine peptide and the maximum standard deviation (SD) for the
positive control replicates is < 14.9%,
- the mean percent peptide depletion (PPD) value of the three replicates for the positive control is
between 40.2% and 69.0% for the lysine peptide and the maximum SD for the positive control
replicates is < 11.6%,
- the mean peptide concentration of the three reference controls A replicates is 0.50 ± 0.05 mM,
- the coefficient of variation (CV) of peptide peak areas for the six reference control B replicates and three reference control C replicates in acetonitrile is < 15.0%.
The results of the test item meet the acceptance criteria if:
- the maximum standard deviation (SD) for the test chemical replicates is < 14.9% for the cysteine
percent depletion (PPD),
- the maximum standard deviation (SD) for the test chemical replicates is < 11.6% for the lysine
percent depletion (PPD),
- the mean peptide concentration of the three reference controls C replicates in the appropriate solvent is 0.50 ± 0.05 mM.
Both peptide runs and the test item results met the acceptance criteria of the test.
Any other information on results incl. tables
Cysteine and Lysine Values of the Calibration Curve
Sample |
Cysteine Peptide |
Lysine Peptide |
||
Peak Area |
Peptide Concentration [mM] |
Peak Area |
Peptide Concentration [mM] |
|
STD7 |
0.0000 |
0.0000 |
0.0000 |
0.0000 |
STD6 |
153.8068 |
0.0167 |
139.6547 |
0.0167 |
STD5 |
321.6256 |
0.0334 |
281.4845 |
0.0334 |
STD4 |
642.2243 |
0.0667 |
555.3300 |
0.0667 |
STD3 |
1318.5444 |
0.1335 |
1100.1805 |
0.1335 |
STD2 |
2593.4377 |
0.2670 |
2176.1533 |
0.2670 |
STD1 |
5075.1016 |
0.5340 |
4280.0898 |
0.5340 |
Depletion of the Cysteine Peptide
Cysteine Peptide |
||||||
Sample |
Peak Area at 220 nm |
Peptide Concentration [mM] |
Peptide Depletion [%] |
Mean Peptide Depletion [%] |
SD of Peptide Depletion [%] |
CV of Peptide Depletion [%] |
Positive Control |
1193.1283 |
0.1239 |
74.99 |
74.90 |
0.25 |
0.34 |
1187.7434 |
0.1233 |
75.10 |
||||
1210.7732 |
0.1258 |
74.62 |
||||
Test Item |
4595.2026 |
0.4810 |
3.67 |
3.82 |
0.21 |
5.37 |
4592.3970 |
0.4807 |
3.73 |
||||
4577.0308 |
0.4791 |
4.05 |
Depletion of the Lysine Peptide
Lysine Peptide |
||||||
Sample |
Peak Area at 220 nm |
Peptide Concentration [mM] |
Peptide Depletion [%] |
Mean Peptide Depletion [%] |
SD of Peptide Depletion [%] |
CV of Peptide Depletion [%] |
Positive Control |
1861.8433 |
0.2304 |
55.78 |
54.93 |
0.78 |
1.42 |
1926.2322 |
0.2384 |
54.25 |
||||
1904.2300 |
0.2357 |
54.77 |
||||
Test Item |
3385.4136 |
0.4205 |
19.59 |
19.69 |
0.81 |
4.11 |
3345.2500 |
0.4155 |
20.55 |
||||
3413.0500 |
0.4240 |
18.93 |
Prediction Model 1
Cysteine 1:10/ Lysine 1:50 Prediction Model1
Mean Cysteine andLysine PPD |
ReactivityClass |
DPRA Prediction² |
0.00% ≤ PPD ≤ 6.38% |
No or Minimal Reactivity |
Negative |
6.38% < PPD ≤ 22.62% |
Low Reactivity |
Positive |
22.62% < PPD ≤ 42.47% |
Moderate Reactivity |
|
42.47% < PPD ≤ 100% |
High Reactivity |
1 The numbers refer to statistically generated threshold values and are not related to the precision of the measurement.
2 DPRA predictions should be considered in the framework of an IATA.
Prediction Model 2
Cysteine 1:10 prediction model1
Cysteine PPD |
ReactivityClass |
DPRA Prediction² |
0.00% ≤ PPD ≤ 13.89% |
No or Minimal Reactivity |
Negative |
13.89% < PPD ≤ 23.09% |
Low Reactivity |
Positive |
23.09% < PPD≤ 98.24% |
Moderate Reactivity |
|
98.24% < PPD ≤ 100% |
High Reactivity |
1 The numbers refer to statistically generated threshold values and are not related to the precision of the measurement.
2 DPRA predictions should be considered in the framework of an IATA.
Applicant's summary and conclusion
- Interpretation of results:
- study cannot be used for classification
- Conclusions:
- In this study under the given conditions the test item showed low reactivity towards the peptides. The test item is considered to potentially have a sensitizing property but the data generated with this test should be considered in the context of integrated approached such as IATA, combining the result with other complementary information, e.g. derived from in vitro assays addressing other key events of the skin sensitisation AOP.
- Executive summary:
In the present study N-acetylhexanelactam was dissolved in acetonitrile. Based on a molecular weight of 155.2 g/mol a 100 mM stock solution was prepared. The test item solutions were tested by incubating the samples with the peptides containing either cysteine or lysine for 24 ± 2 h at 25 ± 2.5 °C. Subsequently samples were analysed by HPLC.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the cysteine peptide solution.After the 24 h ± 2 h incubation period but prior to the HPLC analysis samples of the cysteine peptide run were inspected for precipitation, turbidity or phase separation. No precipitation, turbidity or phase separation was observed for the test item samples. A slight precipitation was observed for standard 1 and the positive control samples. Since the acceptance criteria for the linearity of the standard curve as well as for the depletion range of the positive control were fulfilled, the observed precipitations were regarded as insignificant.
For the 100 mM stock solution of the test item no turbidity or precipitation was observed when diluted with the lysine peptide solution. After the 24 h ± 2 h incubation period but prior to the HPLC analysis samples of the lysine peptide run were inspected for precipitation, turbidity or phase separation. No precipitation, turbidity or phase separation was observed for any sample.
No significant co-elution of test item with the peptide peaks was observed. Sensitizing potential of the test item was predicted from the mean peptide depletion of both peptides by comparing the peptide concentration of the test item samples to the corresponding reference control C (RC C).
In the lysine run a shift of the lysine peptide peak from 7.7 min (STD 1) to 7.0 (REF C2 ACN) up to 6.5 min (REF B6) was observed (see16.4.2). Since the reference control samples allow clear identification of the lysine peptide and since the test item did not elute between 6.5 and 7.7 min, that indeed the lysine peptide peak had shifted and that the peak area of that peak did only represent remaining lysine peptide. Furthermore, all validity criteria were fulfilled, and this shift was not considered having an influence on the quality or validity of the results.
The 100 mM stock solution of the test item showed low reactivity towards the synthetic peptides. The mean depletion of both peptides was >6.38% (11.75%). Based on the prediction model 1 the test item is considered to potentially have a sensitizing property.
The 100 mM stock solution of the positive control (cinnamic aldehyde) showed high reactivity towards the synthetic peptides. The mean depletion of both peptides was 64.92%.
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